3-(4-tert-butylbenzoyl)-1-ethylpiperidine

• ChemBase ID: 720905
• Molecular Formular: C18H27NO
• Molecular Mass: 273.41308
• Monoisotopic Mass: 273.20926449
• SMILES: C1(C(=O)c2ccc(C(C)(C)C)cc2)CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H27NO/c1-5-19-12-6-7-15(13-19)17(20)14-8-10-16(11-9-14)18(2,3)4/h8-11,15H,5-7,12-13H2,1-4H3
• InChIKey: ONPQTTYHSFYLBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylbenzoyl)-1-ethylpiperidine
• IUPAC Traditional name: 3-(4-tert-butylbenzoyl)-1-ethylpiperidine
• Synonyms: (4-tert-butylphenyl)(1-ethyl-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.603863
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2312499
• LogD (pH = 7.4): 2.9884772
• Log P: 4.0752907
• Molar Refractivity: 85.4476 cm^3
• Polarizability: 33.233685 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.75
• LOG S: -3.0
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3